FAIRMol

ulfkktlib_2558

Pose ID 5604 Compound 3186 Pose 186

DB SELECTIONDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T09
L. major DHFR-TS L. major
Ligand ulfkktlib_2558

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
44.1 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.81, Jaccard 0.71, H-bond role recall 0.17
Burial
94%
Hydrophobic fit
88%
Reason: strain 44.1 kcal/mol
strain ΔE 44.1 kcal/mol 4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.757 kcal/mol/HA) ✓ Good fit quality (FQ -7.23) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Extreme strain energy (44.1 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (10)
Score
-21.951
kcal/mol
LE
-0.757
kcal/mol/HA
Fit Quality
-7.23
FQ (Leeson)
HAC
29
heavy atoms
MW
428
Da
LogP
3.20
cLogP
Strain ΔE
44.1 kcal/mol
SASA buried
94%
Lipo contact
88% BSA apolar/total
SASA unbound
686 Ų
Apolar buried
567 Ų

Interaction summary

HB 2 HY 24 PI 2 CLASH 4
Final rank1.103Score-21.951
Inter norm-0.883Intra norm0.126
Top1000noExcludedno
Contacts20H-bonds2
Artifact reasongeometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 44.1
Residues
NDP301 ALA32 ARG48 ASP52 ILE45 LEU94 MET53 PHE56 PHE91 PRO88 SER86 THR180 THR83 TRP47 TYR162 VAL156 VAL30 VAL31 VAL49 VAL87

Protein summary

511 residues
Protein targetT09Atoms8170
Residues511Chains2
Residue summaryLEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:NDP301

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3CL9Contacts21
PoseOpen native poseHB0
IFP residues
NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap17Native recall0.81
Jaccard0.71RMSD-
HB strict1Strict recall0.14
HB same residue+role1HB role recall0.17
HB same residue1HB residue recall0.17

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
171 0.9729301669009104 -0.881401 -22.2897 1 19 15 0.71 0.17 - no Open
186 1.103341536226107 -0.882525 -21.9514 2 20 17 0.81 0.17 - no Current
208 1.1929798130975804 -0.809682 -21.5077 3 16 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -21.951kcal/mol
Ligand efficiency (LE) -0.7569kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.226
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 428.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.20
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 44.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 11.88kcal/mol
Minimised FF energy -32.24kcal/mol

SASA & burial

✓ computed
SASA (unbound) 686.2Ų
Total solvent-accessible surface area of free ligand
BSA total 641.8Ų
Buried surface area upon binding
BSA apolar 567.1Ų
Hydrophobic contacts buried
BSA polar 74.7Ų
Polar contacts buried
Fraction buried 93.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3367.0Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1673.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)